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	hartrees
Energy at 0K	-209.115280
Energy at 298.15K	-209.121660
HF Energy	-208.860906
Nuclear repulsion energy	121.864923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3761	3608	53.41
2	A'	3541	3397	4.27
3	A'	3166	3038	11.04
4	A'	3070	2945	5.88
5	A'	1736	1665	211.30
6	A'	1499	1438	24.42
7	A'	1451	1392	61.71
8	A'	1399	1342	2.29
9	A'	1265	1214	87.53
10	A'	1110	1065	174.40
11	A'	1024	983	49.20
12	A'	876	840	1.14
13	A'	551	529	39.43
14	A'	425	408	1.73
15	A"	3136	3008	5.87
16	A"	1488	1428	8.07
17	A"	1078	1035	5.95
18	A"	849	815	24.92
19	A"	632	606	114.18
20	A"	526	505	22.71
21	A"	132	126	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.925	-1.047	0.000
N3	0.274	1.370	0.000
O4	-1.295	-0.264	0.000
H5	1.963	-0.727	0.000
H6	0.737	-1.663	0.877
H7	0.737	-1.663	-0.877
H8	1.276	1.520	0.000
H9	-1.819	0.549	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4982	1.2682	1.3544	2.1421	2.1290	2.1290	1.8857	1.8663
C2	1.4982		2.5029	2.3546	1.0854	1.0887	1.0887	2.5903	3.1747
N3	1.2682	2.5029		2.2654	2.6923	3.1909	3.1909	1.0135	2.2481
O4	1.3544	2.3546	2.2654		3.2906	2.6183	2.6183	3.1296	0.9673
H5	2.1421	1.0854	2.6923	3.2906		1.7745	1.7745	2.3491	3.9911
H6	2.1290	1.0887	3.1909	2.6183	1.7745		1.7550	3.3451	3.4921
H7	2.1290	1.0887	3.1909	2.6183	1.7745	1.7550		3.3451	3.4921
H8	1.8857	2.5903	1.0135	3.1296	2.3491	3.3451	3.3451		3.2439
H9	1.8663	3.1747	2.2481	0.9673	3.9911	3.4921	3.4921	3.2439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.009	C1	C2	H6	109.758
C1	C2	H7	109.758	C1	N3	H8	110.968
C1	O4	H9	105.798	C2	C1	N3	129.385
C2	C1	O4	111.160	N3	C1	O4	119.456
H5	C2	H6	109.413	H5	C2	H7	109.413
H6	C2	H7	107.415

All results from a given calculation for CH₃C(OH)=NH (Ethaninidic acid)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.161
2	C	-0.311
3	N	-0.297
4	O	-0.270
5	H	0.105
6	H	0.124
7	H	0.124
8	H	0.146
9	H	0.218

	x	y	z	Total
	1.089	-1.044	0.000	1.509
CHELPG
AIM
ESP

	x	y	z
x	5.691	0.126	0.000
y	0.126	6.251	0.000
z	0.000	0.000	3.779

<r²>	74.742
(<r²>)^1/2	8.645

All results from a given calculation for CH3C(OH)=NH (Ethaninidic acid)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for CH₃C(OH)=NH (Ethaninidic acid)